PubChemLite - Ps(18:3(6z,9z,12z)/22:0) (C46H84NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C46H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,27,29,42-43H,3-11,13,15-17,19-22,24-26,28,30-41,47H2,1-2H3,(H,50,51)(H,52,53)/b14-12-,23-18-,29-27-/t42-,43+/m1/s1

InChIKey

BTIQFPURPAGQHS-HOSNKBABSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	842.59058	294.9
[M+Na]+	864.57252	297.3
[M-H]-	840.57602	289.5
[M+NH4]+	859.61712	302.5
[M+K]+	880.54646	301.0
[M+H-H2O]+	824.58056	284.6
[M+HCOO]-	886.58150	288.2
[M+CH3COO]-	900.59715	302.1
[M+Na-2H]-	862.55797	272.6
[M]+	841.58275	292.6
[M]-	841.58385	292.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

842.59058

294.9

[M+Na]+

864.57252

297.3

[M-H]-

840.57602

289.5

[M+NH4]+

859.61712

302.5

[M+K]+

880.54646

301.0

[M+H-H2O]+

824.58056

284.6

[M+HCOO]-

886.58150

288.2

[M+CH3COO]-

900.59715

302.1

[M+Na-2H]-

862.55797

272.6

[M]+

841.58275

292.6

[M]-

841.58385

292.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ps(18:3(6z,9z,12z)/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe